1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one

C14H21N3O — CID 170008694

IUPAC1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one
SMILESCC(N)C#CCCCn1cc(C(=O)C(C)C)cn1
InChIInChI=1S/C14H21N3O/c1-11(2)14(18)13-9-16-17(10-13)8-6-4-5-7-12(3)15/h9-12H,4,6,8,15H2,1-3H3
InChIKeyFVJWNKDEOMTUTG-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.85
Rot. Bonds5

About 1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one

1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one (PubChem CID 170008694) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one
PubChem CID170008694
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one
SMILESCC(N)C#CCCCn1cc(C(=O)C(C)C)cn1
InChIInChI=1S/C14H21N3O/c1-11(2)14(18)13-9-16-17(10-13)8-6-4-5-7-12(3)15/h9-12H,4,6,8,15H2,1-3H3
InChIKeyFVJWNKDEOMTUTG-UHFFFAOYSA-N
XLogP1.85
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one (CID 170008694) is 1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one is CC(N)C#CCCCn1cc(C(=O)C(C)C)cn1.
What is the InChIKey of 1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one?
The InChIKey is FVJWNKDEOMTUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(2)14(18)13-9-16-17(10-13)8-6-4-5-7-12(3)15/h9-12H,4,6,8,15H2,1-3H3.
What are the key properties of 1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one?
1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 170008694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).